(2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

C23H27N3O4S2 — CID 95085052

IUPAC(2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C(=O)N1CCC(C)CC1)S2
InChIInChI=1S/C23H27N3O4S2/c1-14-9-11-26(12-10-14)23(28)21-22(27)24-18-13-17(7-8-19(18)31-21)32(29,30)25-20-15(2)5-4-6-16(20)3/h4-8,13-14,21,25H,9-12H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyLIRLBNQEAWNAQC-NRFANRHFSA-N
MW473.62 g/mol
LogP3.78
Rot. Bonds4

About (2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

(2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 95085052) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is (2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID95085052
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name(2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C(=O)N1CCC(C)CC1)S2
InChIInChI=1S/C23H27N3O4S2/c1-14-9-11-26(12-10-14)23(28)21-22(27)24-18-13-17(7-8-19(18)31-21)32(29,30)25-20-15(2)5-4-6-16(20)3/h4-8,13-14,21,25H,9-12H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyLIRLBNQEAWNAQC-NRFANRHFSA-N
XLogP3.78
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide with MolForge

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Related Compounds

(2R)-N-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085075
N-(3,5-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53105948
(2S)-N-(3-fluorophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085057
N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53105943
(2R)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085099
(2S)-N-(4-fluoro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085110
(2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085041
(2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085087
(2R)-2-(azepane-1-carbonyl)-N-(4-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085289
(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085332
(2S)-N-benzyl-N-methyl-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085029
(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95085016

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (CID 95085052) is (2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C(=O)N1CCC(C)CC1)S2.
What is the InChIKey of (2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is LIRLBNQEAWNAQC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-14-9-11-26(12-10-14)23(28)21-22(27)24-18-13-17(7-8-19(18)31-21)32(29,30)25-20-15(2)5-4-6-16(20)3/h4-8,13-14,21,25H,9-12H2,1-3H3,(H,24,27)/t21-/m0/s1.
What are the key properties of (2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
(2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 473.62 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 95085052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).